REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERRRHSGQDV HVVLKLWKTG FSLDNGDLRS YQDPSNAQFL ESIRRGEVPA DATA SEQUENCE ELRRLAHGGQ VNLDMEDHRD EDFVKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 4.347 4.350 -0.005 0.000 0.000 1 E C 0.000 176.596 176.600 -0.007 0.000 0.000 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.000 2 R N 0.810 121.303 120.500 -0.013 0.000 2.538 2 R HA -0.100 4.230 4.340 -0.017 0.000 0.273 2 R C -0.178 176.116 176.300 -0.011 0.000 0.967 2 R CA 0.614 56.702 56.100 -0.019 0.000 1.101 2 R CB 0.444 30.722 30.300 -0.037 0.000 0.908 2 R HN -0.114 8.147 8.270 -0.015 0.000 0.411 3 R N 2.383 122.882 120.500 -0.001 0.000 3.380 3 R HA 0.074 4.432 4.340 0.031 0.000 0.260 3 R C -1.154 175.174 176.300 0.045 0.000 1.074 3 R CA -1.461 54.653 56.100 0.024 0.000 0.924 3 R CB 1.308 31.619 30.300 0.019 0.000 1.514 3 R HN -0.072 8.196 8.270 -0.003 0.000 0.417 4 R N -1.576 118.959 120.500 0.057 0.000 3.267 4 R HA -0.177 4.192 4.340 0.050 0.000 0.254 4 R C -0.875 175.501 176.300 0.126 0.000 0.993 4 R CA 0.806 56.945 56.100 0.065 0.000 0.670 4 R CB -1.815 28.509 30.300 0.041 0.000 1.125 4 R HN 0.380 8.679 8.270 0.048 0.000 0.434 5 H N -0.406 118.664 119.070 0.000 0.000 2.654 5 H HA 0.197 4.754 4.556 0.002 0.000 0.264 5 H C -0.451 174.878 175.328 0.002 0.000 0.954 5 H CA 0.496 56.545 56.048 0.002 0.000 1.199 5 H CB 0.789 30.553 29.762 0.004 0.000 1.446 5 H HN 0.088 8.475 8.280 0.178 0.000 0.516 6 S N -3.467 112.219 115.700 -0.024 0.000 2.567 6 S HA 0.110 4.512 4.470 -0.112 0.000 0.270 6 S C 0.339 174.918 174.600 -0.035 0.000 1.152 6 S CA -1.089 57.057 58.200 -0.090 0.000 0.835 6 S CB 2.216 65.329 63.200 -0.145 0.000 1.115 6 S HN -0.561 7.777 8.310 0.046 0.000 0.459 7 G N 0.252 109.030 108.800 -0.037 0.000 2.726 7 G HA2 0.088 4.038 3.960 -0.016 0.000 0.221 7 G HA3 0.088 4.034 3.960 -0.022 0.000 0.221 7 G C -0.187 174.699 174.900 -0.024 0.000 1.327 7 G CA -0.140 44.946 45.100 -0.023 0.000 0.884 7 G HN 0.164 8.424 8.290 -0.050 0.000 0.581 8 Q N 0.704 120.489 119.800 -0.026 0.000 2.427 8 Q HA -0.153 4.176 4.340 -0.018 0.000 0.310 8 Q C -1.515 174.476 176.000 -0.015 0.000 1.167 8 Q CA 0.668 56.459 55.803 -0.020 0.000 0.991 8 Q CB 0.603 29.328 28.738 -0.022 0.000 1.287 8 Q HN -0.089 8.164 8.270 -0.028 0.000 0.443 9 D N -1.927 118.471 120.400 -0.003 0.000 2.570 9 D HA 0.186 4.832 4.640 0.009 0.000 0.244 9 D C -0.702 175.622 176.300 0.040 0.000 1.178 9 D CA -0.872 53.137 54.000 0.014 0.000 0.881 9 D CB 2.667 43.472 40.800 0.009 0.000 1.453 9 D HN -0.076 8.293 8.370 -0.001 0.000 0.447 10 V N 2.646 122.591 119.914 0.052 0.000 2.322 10 V HA 0.096 4.241 4.120 0.041 0.000 0.258 10 V C -2.306 173.852 176.094 0.108 0.000 1.074 10 V CA 0.002 62.334 62.300 0.053 0.000 0.909 10 V CB 0.045 31.880 31.823 0.020 0.000 1.090 10 V HN 0.111 8.328 8.190 0.045 0.000 0.486 11 H N 8.419 127.481 119.070 -0.015 0.000 2.690 11 H HA 0.940 5.684 4.556 -0.019 -0.200 0.368 11 H C -1.265 174.058 175.328 -0.009 0.000 1.150 11 H CA -1.370 54.670 56.048 -0.014 0.000 1.174 11 H CB 3.714 33.471 29.762 -0.009 0.000 1.684 11 H HN -0.363 8.008 8.280 0.152 0.000 0.538 12 V N -0.743 118.999 119.914 -0.287 0.000 3.258 12 V HA 0.414 4.518 4.120 -0.026 0.000 0.299 12 V C -2.758 173.237 176.094 -0.164 0.000 1.376 12 V CA -1.404 60.820 62.300 -0.127 0.000 1.063 12 V CB 3.509 35.282 31.823 -0.083 0.000 1.103 12 V HN 0.228 8.026 8.190 -0.653 0.000 0.451 13 V N 0.480 120.366 119.914 -0.046 0.000 2.443 13 V HA 0.160 4.427 4.120 -0.067 -0.187 0.293 13 V C -1.872 174.255 176.094 0.055 0.000 1.021 13 V CA -0.717 61.572 62.300 -0.018 0.000 0.848 13 V CB 1.570 33.406 31.823 0.022 0.000 0.998 13 V HN 0.141 8.332 8.190 0.001 0.000 0.424 14 L N 3.893 125.154 121.223 0.063 0.000 2.325 14 L HA 0.651 5.330 4.340 0.312 -0.153 0.281 14 L C -1.008 176.008 176.870 0.242 0.000 1.004 14 L CA -1.845 53.138 54.840 0.238 0.000 0.823 14 L CB 0.642 42.828 42.059 0.211 0.000 1.236 14 L HN -0.183 8.044 8.230 -0.006 0.000 0.415 15 K N 3.362 123.902 120.400 0.233 0.000 2.118 15 K HA 0.119 4.531 4.320 0.020 -0.080 0.267 15 K C -1.522 175.104 176.600 0.043 0.000 0.991 15 K CA -0.693 55.601 56.287 0.012 0.000 0.916 15 K CB 2.030 34.375 32.500 -0.258 0.000 1.041 15 K HN -0.430 7.905 8.250 0.298 0.093 0.455 16 L N 4.629 125.831 121.223 -0.035 0.000 2.294 16 L HA 0.247 4.855 4.340 0.446 0.000 0.283 16 L C -1.777 175.084 176.870 -0.014 0.000 1.015 16 L CA -0.438 54.506 54.840 0.173 0.000 0.831 16 L CB 1.504 43.724 42.059 0.268 0.000 1.217 16 L HN -0.312 7.879 8.230 -0.066 0.000 0.420 17 W N 4.189 125.656 121.300 0.278 0.000 2.166 17 W HA 0.162 4.930 4.660 0.181 0.000 0.364 17 W C 1.126 177.621 176.519 -0.040 0.000 1.344 17 W CA -0.939 56.511 57.345 0.175 0.000 1.471 17 W CB 0.791 30.477 29.460 0.378 0.000 1.220 17 W HN 1.280 9.756 8.180 0.703 0.126 0.666 18 K N -0.742 119.684 120.400 0.043 0.000 2.071 18 K HA -0.428 3.826 4.320 -0.110 0.000 0.217 18 K C 1.285 177.706 176.600 -0.299 0.000 1.054 18 K CA 4.105 60.292 56.287 -0.167 0.000 0.937 18 K CB 0.086 32.426 32.500 -0.267 0.000 0.719 18 K HN 0.272 8.601 8.250 0.132 0.000 0.454 19 T N -4.755 109.565 114.554 -0.389 0.000 3.460 19 T HA 0.126 4.080 4.350 -0.661 0.000 0.304 19 T C -1.858 172.794 174.700 -0.080 0.000 0.991 19 T CA -1.042 60.811 62.100 -0.412 0.000 0.975 19 T CB -0.636 68.028 68.868 -0.341 0.000 1.196 19 T HN -0.025 7.894 8.240 -0.537 -0.001 0.490 20 G N 0.169 109.110 108.800 0.235 0.000 2.718 20 G HA2 0.659 5.017 3.960 0.469 0.000 0.295 20 G HA3 0.659 4.863 3.960 0.385 -0.013 0.295 20 G C -3.615 171.736 174.900 0.753 0.000 1.421 20 G CA 0.084 45.466 45.100 0.469 0.000 0.902 20 G HN -0.785 7.498 8.290 0.206 0.131 0.501 21 F N -2.024 118.192 119.950 0.442 0.000 2.540 21 F HA 1.002 6.067 4.527 0.655 -0.145 0.317 21 F C -2.203 173.796 175.800 0.332 0.000 1.104 21 F CA -3.349 54.858 58.000 0.344 0.000 0.913 21 F CB 3.347 42.035 39.000 -0.521 0.000 1.170 21 F HN 0.259 7.983 8.300 -0.960 0.000 0.450 22 S N 1.139 117.325 115.700 0.812 0.000 2.767 22 S HA 0.439 5.099 4.470 0.317 0.000 0.300 22 S C -1.641 173.281 174.600 0.536 0.000 1.123 22 S CA -2.433 56.121 58.200 0.590 0.000 0.992 22 S CB 2.767 66.450 63.200 0.805 0.000 1.138 22 S HN 0.848 9.543 8.310 0.841 0.120 0.550 23 L N 0.852 122.298 121.223 0.372 0.000 2.753 23 L HA 0.317 5.059 4.340 0.283 -0.232 0.259 23 L C -1.893 175.087 176.870 0.183 0.000 0.958 23 L CA 0.127 55.146 54.840 0.297 0.000 0.955 23 L CB 2.786 45.060 42.059 0.358 0.000 1.317 23 L HN 0.283 8.690 8.230 0.294 0.000 0.436 24 D N 4.807 125.291 120.400 0.141 0.000 5.134 24 D HA -0.357 4.334 4.640 0.084 0.000 0.314 24 D C -0.718 175.639 176.300 0.094 0.000 2.492 24 D CA 1.870 55.929 54.000 0.098 0.000 1.177 24 D CB 0.089 40.937 40.800 0.081 0.000 1.155 24 D HN -0.036 8.419 8.370 0.142 0.000 1.318 25 N N -0.536 118.204 118.700 0.067 0.000 2.242 25 N HA -0.357 4.414 4.740 0.052 0.000 0.191 25 N C 0.539 176.078 175.510 0.048 0.000 1.005 25 N CA 1.554 54.635 53.050 0.052 0.000 0.877 25 N CB -0.468 38.040 38.487 0.035 0.000 0.983 25 N HN 0.246 8.662 8.380 0.059 0.000 0.439 26 G N 0.386 109.222 108.800 0.059 0.000 2.818 26 G HA2 -0.277 3.700 3.960 0.028 0.000 0.235 26 G HA3 -0.277 3.725 3.960 0.070 0.000 0.235 26 G C -0.282 174.635 174.900 0.028 0.000 1.244 26 G CA -0.305 44.824 45.100 0.048 0.000 0.853 26 G HN -0.610 7.674 8.290 0.069 0.047 0.596 27 D N -0.140 120.249 120.400 -0.018 0.000 2.414 27 D HA -0.147 4.439 4.640 -0.091 0.000 0.259 27 D C 0.253 176.481 176.300 -0.119 0.000 1.269 27 D CA -0.252 53.696 54.000 -0.086 0.000 1.028 27 D CB 0.990 41.721 40.800 -0.115 0.000 1.093 27 D HN -0.149 8.211 8.370 -0.017 0.000 0.545 28 L N -1.775 119.285 121.223 -0.270 0.000 2.319 28 L HA -0.116 4.086 4.340 -0.230 0.000 0.280 28 L C -0.988 175.646 176.870 -0.393 0.000 1.099 28 L CA 0.662 55.267 54.840 -0.392 0.000 0.828 28 L CB 0.697 42.281 42.059 -0.792 0.000 1.150 28 L HN -0.095 7.942 8.230 -0.321 0.000 0.442 29 R N 5.210 125.393 120.500 -0.529 0.000 2.500 29 R HA 0.133 4.207 4.340 -0.443 0.000 0.277 29 R C -0.534 175.227 176.300 -0.899 0.000 1.026 29 R CA -0.924 54.709 56.100 -0.777 0.000 1.058 29 R CB 2.036 31.639 30.300 -1.161 0.000 1.078 29 R HN 0.287 8.162 8.270 -0.480 0.106 0.509 30 S N 0.889 116.281 115.700 -0.514 0.000 2.489 30 S HA 0.105 4.506 4.470 -0.115 0.000 0.277 30 S C 1.264 175.821 174.600 -0.073 0.000 1.230 30 S CA -0.514 57.559 58.200 -0.211 0.000 1.053 30 S CB 0.979 64.136 63.200 -0.071 0.000 0.955 30 S HN 0.182 8.455 8.310 -0.369 -0.184 0.488 31 Y N 8.703 128.984 120.300 -0.032 0.000 2.348 31 Y HA -0.370 4.528 4.550 0.581 0.000 0.285 31 Y C -0.523 175.484 175.900 0.180 0.000 1.173 31 Y CA 3.485 61.730 58.100 0.241 0.000 1.263 31 Y CB -0.003 38.550 38.460 0.155 0.000 0.974 31 Y HN 0.128 8.609 8.280 0.336 0.000 0.547 32 Q N -4.557 115.372 119.800 0.213 0.000 2.247 32 Q HA 0.028 4.453 4.340 0.143 0.000 0.211 32 Q C -0.541 175.512 176.000 0.089 0.000 0.861 32 Q CA -0.527 55.357 55.803 0.136 0.000 0.949 32 Q CB 0.775 29.577 28.738 0.107 0.000 1.115 32 Q HN -0.304 8.015 8.270 0.179 0.059 0.507 33 D N 1.110 121.551 120.400 0.068 0.000 2.223 33 D HA -0.031 4.622 4.640 0.022 0.000 0.250 33 D C -0.898 175.445 176.300 0.071 0.000 1.287 33 D CA -0.371 53.650 54.000 0.036 0.000 0.977 33 D CB 0.327 41.109 40.800 -0.031 0.000 1.177 33 D HN 0.058 8.234 8.370 0.062 0.231 0.536 34 P HA -0.008 4.451 4.420 0.065 0.000 0.212 34 P C 0.829 178.194 177.300 0.109 0.000 1.171 34 P CA 1.858 65.000 63.100 0.070 0.000 0.892 34 P CB 0.566 32.295 31.700 0.048 0.000 0.769 35 S N -0.958 114.817 115.700 0.125 0.000 2.428 35 S HA -0.391 4.166 4.470 0.144 0.000 0.240 35 S C 1.197 175.957 174.600 0.267 0.000 1.036 35 S CA 2.863 61.174 58.200 0.185 0.000 1.009 35 S CB -0.444 62.878 63.200 0.203 0.000 0.803 35 S HN 0.469 8.834 8.310 0.093 0.000 0.486 36 N N 0.254 119.156 118.700 0.337 0.000 2.585 36 N HA -0.233 4.564 4.740 0.095 0.000 0.188 36 N C 1.562 177.124 175.510 0.085 0.000 1.102 36 N CA 1.646 54.853 53.050 0.262 0.000 0.920 36 N CB -1.298 37.410 38.487 0.369 0.000 0.963 36 N HN 0.011 8.522 8.380 0.290 0.044 0.447 37 A N 1.007 123.887 122.820 0.099 0.000 1.845 37 A HA -0.379 3.968 4.320 0.045 0.000 0.215 37 A C 1.905 179.512 177.584 0.038 0.000 1.195 37 A CA 3.590 55.661 52.037 0.057 0.000 0.616 37 A CB -0.629 18.406 19.000 0.058 0.000 0.832 37 A HN 0.765 8.780 8.150 0.124 0.209 0.443 38 Q N -1.081 118.748 119.800 0.050 0.000 2.187 38 Q HA -0.181 4.158 4.340 -0.003 0.000 0.199 38 Q C 2.083 178.070 176.000 -0.022 0.000 0.957 38 Q CA 2.464 58.275 55.803 0.013 0.000 0.857 38 Q CB -0.161 28.591 28.738 0.024 0.000 0.929 38 Q HN -0.304 8.011 8.270 0.075 0.000 0.453 39 F N 2.512 122.346 119.950 -0.194 0.000 2.031 39 F HA -0.332 4.021 4.527 -0.291 0.000 0.295 39 F C 1.808 177.355 175.800 -0.422 0.000 1.133 39 F CA 3.384 61.153 58.000 -0.385 0.000 1.188 39 F CB -0.120 38.438 39.000 -0.736 0.000 0.974 39 F HN -0.395 7.990 8.300 0.143 0.000 0.473 40 L N -1.855 119.380 121.223 0.021 0.000 2.013 40 L HA -0.409 3.903 4.340 -0.045 0.000 0.212 40 L C 2.229 179.065 176.870 -0.056 0.000 1.073 40 L CA 3.018 57.827 54.840 -0.053 0.000 0.753 40 L CB -0.881 41.123 42.059 -0.090 0.000 0.890 40 L HN 0.053 8.137 8.230 -0.037 0.124 0.432 41 E N -1.135 119.036 120.200 -0.048 0.000 2.015 41 E HA -0.305 4.025 4.350 -0.032 0.000 0.191 41 E C 2.404 178.957 176.600 -0.079 0.000 0.991 41 E CA 2.740 59.113 56.400 -0.045 0.000 0.802 41 E CB -0.627 29.058 29.700 -0.025 0.000 0.759 41 E HN -0.520 7.820 8.360 -0.033 0.000 0.447 42 S N 0.544 116.176 115.700 -0.113 0.000 2.335 42 S HA -0.199 4.207 4.470 -0.105 0.000 0.217 42 S C 2.006 176.475 174.600 -0.219 0.000 1.032 42 S CA 4.053 62.165 58.200 -0.147 0.000 0.985 42 S CB -0.056 63.052 63.200 -0.154 0.000 0.896 42 S HN 0.518 8.628 8.310 -0.103 0.139 0.445 43 I N 2.210 122.554 120.570 -0.377 0.000 2.185 43 I HA -0.494 3.448 4.170 -0.464 -0.050 0.246 43 I C 1.881 177.860 176.117 -0.229 0.000 1.088 43 I CA 3.699 64.718 61.300 -0.468 0.000 1.347 43 I CB -0.365 37.074 38.000 -0.935 0.000 1.041 43 I HN 0.178 8.024 8.210 -0.440 0.100 0.415 44 R N -2.375 118.034 120.500 -0.150 0.000 2.083 44 R HA -0.299 4.015 4.340 -0.045 0.000 0.237 44 R C 2.248 178.508 176.300 -0.067 0.000 1.137 44 R CA 2.709 58.767 56.100 -0.070 0.000 0.951 44 R CB -0.383 29.893 30.300 -0.040 0.000 0.851 44 R HN -0.682 7.485 8.270 -0.160 0.007 0.434 45 R N -4.094 116.360 120.500 -0.076 0.000 2.153 45 R HA -0.052 4.262 4.340 -0.044 0.000 0.218 45 R C 0.710 176.967 176.300 -0.072 0.000 1.072 45 R CA 0.555 56.619 56.100 -0.060 0.000 0.990 45 R CB 0.963 31.230 30.300 -0.054 0.000 0.889 45 R HN -0.604 7.531 8.270 -0.090 0.081 0.452 46 G N -1.295 107.440 108.800 -0.107 0.000 2.321 46 G HA2 -0.181 3.702 3.960 -0.129 0.000 0.177 46 G HA3 -0.181 3.730 3.960 -0.082 0.000 0.177 46 G C -2.194 172.627 174.900 -0.132 0.000 1.072 46 G CA -0.276 44.757 45.100 -0.113 0.000 0.768 46 G HN 0.582 8.576 8.290 -0.134 0.215 0.481 47 E N -2.234 117.859 120.200 -0.178 0.000 2.383 47 E HA 0.499 4.985 4.350 -0.146 -0.223 0.275 47 E C -1.927 174.517 176.600 -0.260 0.000 0.918 47 E CA -2.533 53.764 56.400 -0.172 0.000 0.764 47 E CB 3.359 32.990 29.700 -0.115 0.000 1.252 47 E HN -0.144 8.021 8.360 -0.210 0.069 0.449 48 V N 0.229 120.010 119.914 -0.222 0.000 2.686 48 V HA 0.166 4.031 4.120 -0.426 0.000 0.295 48 V C 0.171 176.173 176.094 -0.155 0.000 1.057 48 V CA -3.349 58.798 62.300 -0.254 0.000 1.012 48 V CB 0.596 32.319 31.823 -0.165 0.000 1.006 48 V HN 0.300 8.391 8.190 -0.165 0.000 0.477 49 P HA -0.009 4.405 4.420 -0.010 0.000 0.220 49 P C -1.103 176.224 177.300 0.044 0.000 1.152 49 P CA 2.258 65.366 63.100 0.014 0.000 0.812 49 P CB 0.418 32.216 31.700 0.165 0.000 0.792 50 A N -1.885 120.964 122.820 0.049 0.000 1.963 50 A HA 0.104 4.453 4.320 0.049 0.000 0.211 50 A C 1.834 179.426 177.584 0.013 0.000 1.380 50 A CA 1.553 53.617 52.037 0.045 0.000 0.690 50 A CB 0.025 19.067 19.000 0.070 0.000 1.060 50 A HN -0.446 7.733 8.150 0.049 0.000 0.498 51 E N -0.283 119.918 120.200 0.003 0.000 2.273 51 E HA -0.268 4.079 4.350 -0.004 0.000 0.198 51 E C 1.784 178.372 176.600 -0.020 0.000 1.002 51 E CA 2.750 59.145 56.400 -0.010 0.000 0.828 51 E CB -0.706 28.984 29.700 -0.017 0.000 0.747 51 E HN 0.387 8.752 8.360 0.009 0.000 0.491 52 L N -4.699 116.509 121.223 -0.025 0.000 2.240 52 L HA 0.095 4.424 4.340 -0.018 0.000 0.211 52 L C 1.281 178.151 176.870 -0.001 0.000 1.106 52 L CA 2.530 57.359 54.840 -0.018 0.000 0.793 52 L CB -0.296 41.743 42.059 -0.034 0.000 0.927 52 L HN -0.816 7.354 8.230 -0.028 0.043 0.446 53 R N -0.126 120.374 120.500 0.000 0.000 2.115 53 R HA -0.280 4.094 4.340 0.057 0.000 0.226 53 R C 2.521 178.770 176.300 -0.084 0.000 1.100 53 R CA 3.098 59.202 56.100 0.006 0.000 0.980 53 R CB -0.259 30.054 30.300 0.021 0.000 0.875 53 R HN 0.075 8.207 8.270 -0.000 0.138 0.445 54 R N -1.131 119.325 120.500 -0.074 0.000 2.061 54 R HA -0.182 4.076 4.340 -0.136 0.000 0.230 54 R C 1.284 177.497 176.300 -0.143 0.000 1.140 54 R CA 2.819 58.853 56.100 -0.109 0.000 0.940 54 R CB -0.188 30.079 30.300 -0.055 0.000 0.839 54 R HN -0.606 7.627 8.270 -0.039 0.013 0.429 55 L N -3.829 117.347 121.223 -0.079 0.000 2.379 55 L HA -0.054 4.240 4.340 -0.077 0.000 0.190 55 L C 0.388 177.251 176.870 -0.010 0.000 1.111 55 L CA 1.117 55.924 54.840 -0.055 0.000 0.820 55 L CB 0.762 42.807 42.059 -0.023 0.000 1.046 55 L HN -0.645 7.555 8.230 -0.051 0.000 0.485 56 A N -2.784 120.043 122.820 0.013 0.000 1.870 56 A HA -0.351 3.998 4.320 0.048 0.000 0.219 56 A C 0.332 178.006 177.584 0.150 0.000 1.224 56 A CA 2.065 54.134 52.037 0.053 0.000 0.650 56 A CB 0.094 19.110 19.000 0.026 0.000 0.836 56 A HN -0.464 7.685 8.150 -0.003 0.000 0.454 57 H N -4.073 114.994 119.070 -0.005 0.000 2.944 57 H HA -0.364 4.192 4.556 -0.000 0.000 0.313 57 H C -0.632 174.694 175.328 -0.003 0.000 1.293 57 H CA -0.135 55.912 56.048 -0.002 0.000 1.173 57 H CB -1.545 28.218 29.762 0.001 0.000 1.420 57 H HN 0.513 8.710 8.280 0.098 0.142 0.432 58 G N -3.217 105.649 108.800 0.110 0.000 4.338 58 G HA2 -0.048 3.926 3.960 0.022 0.000 0.195 58 G HA3 -0.048 3.924 3.960 0.019 0.000 0.195 58 G C -2.024 172.887 174.900 0.019 0.000 1.164 58 G CA 1.151 46.273 45.100 0.036 0.000 0.872 58 G HN -0.104 8.249 8.290 0.105 0.000 0.301 59 G N -0.396 108.410 108.800 0.011 0.000 3.813 59 G HA2 0.012 3.957 3.960 -0.025 0.000 0.234 59 G HA3 0.012 3.960 3.960 -0.021 0.000 0.234 59 G C -2.333 172.551 174.900 -0.026 0.000 3.831 59 G CA 0.004 45.093 45.100 -0.017 0.000 0.585 59 G HN -0.176 8.127 8.290 0.022 0.000 0.267 60 Q N -1.358 118.430 119.800 -0.020 0.000 2.526 60 Q HA 0.301 4.910 4.340 -0.038 -0.292 0.238 60 Q C -2.767 173.218 176.000 -0.026 0.000 0.866 60 Q CA -0.646 55.143 55.803 -0.024 0.000 0.801 60 Q CB 1.194 29.929 28.738 -0.004 0.000 1.380 60 Q HN -0.554 7.710 8.270 -0.010 0.000 0.446 61 V N 1.683 121.566 119.914 -0.052 0.000 3.120 61 V HA 0.089 4.195 4.120 -0.023 0.000 0.303 61 V C -1.717 174.329 176.094 -0.082 0.000 1.238 61 V CA -1.550 60.717 62.300 -0.054 0.000 1.008 61 V CB 5.080 36.859 31.823 -0.073 0.000 1.064 61 V HN 0.278 8.669 8.190 -0.070 -0.243 0.434 62 N N 5.633 124.295 118.700 -0.062 0.000 2.406 62 N HA 0.197 4.890 4.740 -0.078 0.000 0.251 62 N C -1.508 173.787 175.510 -0.357 0.000 1.069 62 N CA 0.018 53.006 53.050 -0.103 0.000 0.947 62 N CB 0.402 38.961 38.487 0.119 0.000 1.111 62 N HN -0.230 8.143 8.380 -0.011 0.000 0.497 63 L N -1.175 119.871 121.223 -0.295 0.000 2.323 63 L HA 1.031 5.357 4.340 -0.448 -0.254 0.265 63 L C -0.843 175.888 176.870 -0.231 0.000 1.012 63 L CA -2.278 52.364 54.840 -0.330 0.000 0.820 63 L CB 3.026 44.925 42.059 -0.266 0.000 1.334 63 L HN -0.266 7.844 8.230 -0.200 0.000 0.427 64 D N -0.124 120.168 120.400 -0.179 0.000 2.441 64 D HA 0.142 4.749 4.640 -0.055 0.000 0.231 64 D C -1.202 175.078 176.300 -0.033 0.000 1.073 64 D CA -1.035 52.923 54.000 -0.070 0.000 0.850 64 D CB 1.837 42.623 40.800 -0.022 0.000 1.062 64 D HN -0.096 8.157 8.370 -0.194 0.000 0.524 65 M N 6.209 125.795 119.600 -0.024 0.000 2.220 65 M HA -0.029 4.684 4.480 0.028 -0.216 0.343 65 M C -0.646 175.676 176.300 0.036 0.000 1.470 65 M CA 0.353 55.660 55.300 0.012 0.000 1.161 65 M CB 0.669 33.271 32.600 0.003 0.000 1.737 65 M HN 0.355 8.625 8.290 -0.034 0.000 0.464 66 E N 7.272 127.510 120.200 0.065 0.000 2.257 66 E HA -0.041 4.385 4.350 0.126 0.000 0.278 66 E C -1.210 175.472 176.600 0.137 0.000 1.049 66 E CA -0.052 56.427 56.400 0.132 0.000 0.876 66 E CB 1.207 30.970 29.700 0.105 0.000 1.035 66 E HN -0.305 8.095 8.360 0.067 0.000 0.419 67 D N 5.207 125.589 120.400 -0.030 0.000 2.352 67 D HA 0.065 4.642 4.640 -0.105 0.000 0.245 67 D C -1.122 174.771 176.300 -0.678 0.000 1.224 67 D CA 0.462 54.319 54.000 -0.239 0.000 0.879 67 D CB 0.354 41.005 40.800 -0.248 0.000 1.057 67 D HN 0.219 8.557 8.370 -0.052 0.000 0.491 68 H N 5.285 124.282 119.070 -0.122 0.000 2.927 68 H HA 0.223 4.733 4.556 -0.076 0.000 0.213 68 H C -0.589 174.680 175.328 -0.098 0.000 1.363 68 H CA -0.472 55.499 56.048 -0.128 0.000 1.369 68 H CB 0.919 30.540 29.762 -0.235 0.000 2.040 68 H HN 0.093 8.339 8.280 -0.056 0.000 0.544 69 R N 0.755 121.255 120.500 -0.000 0.000 2.051 69 R HA -0.049 4.315 4.340 0.040 0.000 0.225 69 R C 1.382 177.707 176.300 0.042 0.000 1.155 69 R CA 1.445 57.557 56.100 0.020 0.000 0.945 69 R CB -0.016 30.277 30.300 -0.012 0.000 0.840 69 R HN -0.131 8.110 8.270 -0.049 0.000 0.432 70 D N -2.470 117.943 120.400 0.021 0.000 2.324 70 D HA -0.093 4.565 4.640 0.030 0.000 0.235 70 D C 0.095 176.433 176.300 0.064 0.000 1.095 70 D CA 1.643 55.662 54.000 0.032 0.000 0.871 70 D CB -0.888 39.917 40.800 0.009 0.000 0.906 70 D HN 0.217 8.586 8.370 -0.002 0.000 0.522 71 E N -3.619 116.639 120.200 0.097 0.000 2.641 71 E HA 0.163 4.581 4.350 0.113 0.000 0.224 71 E C -1.532 175.185 176.600 0.194 0.000 0.951 71 E CA -0.358 56.122 56.400 0.134 0.000 1.102 71 E CB 1.507 31.293 29.700 0.143 0.000 1.091 71 E HN -0.031 8.173 8.360 0.094 0.212 0.507 72 D N -0.517 120.029 120.400 0.244 0.000 2.732 72 D HA 0.226 5.136 4.640 0.449 0.000 0.229 72 D C -1.303 175.449 176.300 0.753 0.000 1.152 72 D CA -1.093 53.178 54.000 0.451 0.000 0.854 72 D CB 2.486 43.331 40.800 0.076 0.000 1.590 72 D HN -0.863 7.630 8.370 0.204 0.000 0.468 73 F N 1.174 121.477 119.950 0.589 0.000 2.489 73 F HA -0.347 4.207 4.527 0.046 0.000 0.203 73 F C -2.008 173.897 175.800 0.174 0.000 1.030 73 F CA -0.305 57.844 58.000 0.250 0.000 0.877 73 F CB -0.264 38.893 39.000 0.262 0.000 0.855 73 F HN 0.295 9.074 8.300 0.799 0.000 0.832 74 V N 4.069 124.200 119.914 0.363 0.000 2.287 74 V HA -0.207 3.946 4.120 0.056 0.000 0.246 74 V C 0.129 176.274 176.094 0.085 0.000 1.165 74 V CA 0.440 62.822 62.300 0.136 0.000 1.088 74 V CB -0.639 31.258 31.823 0.124 0.000 1.242 74 V HN -0.264 8.143 8.190 0.361 0.000 0.497 75 K N 8.039 128.382 120.400 -0.095 0.000 2.074 75 K HA -0.160 4.220 4.320 0.100 0.000 0.209 75 K C -1.077 175.512 176.600 -0.018 0.000 1.048 75 K CA 2.123 58.370 56.287 -0.066 0.000 0.926 75 K CB -1.020 31.309 32.500 -0.285 0.000 0.713 75 K HN 0.084 8.150 8.250 -0.307 0.000 0.444 76 P HA 0.000 4.409 4.420 -0.018 0.000 0.216 76 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 76 P CB 0.000 31.680 31.700 -0.034 0.000 0.726